TITLE

Comments on 'New strategies to incorporate the solvent polarization in self-consistent reaction

AUTHOR(S)
Angyan, Janos G.
PUB. DATE
July 1997
SOURCE
Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1291
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Comments on the article 'New Strategies to Incorporate the Solvent Polarization in Self-Consistent Reaction Field and Free-Energy Perturbation Simulations,' by F. Luque, J. Bofill et al, published in the 1995 issue of the 'Journal of Chemical Physics' periodical. Perturbational treatment of the solvation process.
ACCESSION #
4237456

 

Related Articles

  • Multireference perturbation configuration interaction methods for solvated systems described... Mennucci, Benedetta; Toniolo, Alessandro // Journal of Chemical Physics;10/22/1999, Vol. 111 Issue 16, p7197 

    Describes multireference perturbation configuration interaction methods for solvated systems within the polarizable continuum model. Evaluation of correlation energy; Formulation of the CIPSI algorithm; Linking of the CIPSI algorithm with the polarizable continuum model; Dynamical aspects of...

  • Response to 'Comment on 'New strategies to incorporate the solvent polarization in... Luque, F.J.; Bofill, J.M. // Journal of Chemical Physics;7/22/1997, Vol. 107 Issue 4, p1293 

    Replies to comments by Janos G. Angyan on the article 'New Strategies to Incorporate the Solvent Polarization in Self-Consistent Reaction Field and Free-Energy Perturbation Simulations,' by the authors, published in the 1995 issue of the 'Journal of Chemical Physics' periodical. Perturbation...

  • Monte Carlo simulations of hydrophobic interactions: A test particle approach. Forsman, Jan; Jönsson, Bo // Journal of Chemical Physics;9/15/1994, Vol. 101 Issue 6, p5116 

    By use of the Widom particle insertion method we have evaluated the hydrophobic force and free energy of solvation for both two Lennard-Jones as well as two hard sphere particles in water as a function of their separation. The entropy, energy, and free energy of a single hydrophobic particle...

  • About the first solvation shell of protonated hydrates: H3O+(H2O)6. Rahmouni, A.; Kochanski, E.; Wiest, R.; Wormer, P. E. S.; Langlet, J. // Journal of Chemical Physics;11/1/1990, Vol. 93 Issue 9, p6648 

    Ab initio SCF and semiempirical calculations have been performed on some geometrical configurations of the system H3O+(H2O)6, with either three or four water molecules in the first solvation shell. The dispersion energy has been evaluated from perturbation theory. It is shown that the pair...

  • Calculating Accurate Redox Potentials in Enzymes with a Combined QM/MM Free Energy Perturbation Approach. Formaneck, Mark S.; Li, Guohui; Zhang, Xiaodong; Cui, Qiang // Journal of Theoretical & Computational Chemistry;Jul2002, Vol. 1 Issue 1, p53 

    An approach for computing accurate redox potentials in enzymes is developed based on the free energy perturbation technique in a QM/MM framework. With an appropriate choice of the QM level and QM/MM coupling scheme, the intermolecular interaction between the redox center and the protein...

  • Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field. Beckstein, Oliver; Fourrier, Anaïs; Iorga, Bogdan // Journal of Computer-Aided Molecular Design;Mar2014, Vol. 28 Issue 3, p265 

    All-atom molecular dynamics computer simulations were used to blindly predict the hydration free energies of a range of small molecules as part of the SAMPL4 challenge. Compounds were parametrized on the basis of the OPLS-AA force field using three different protocols for deriving partial...

  • Molecular simulations of structures and solvation free energies of passivated gold nanoparticles in supercritical CO2. Yang, Zhen; Yang, Xiaoning; Xu, Zhijun; Yang, Nannan // Journal of Chemical Physics;9/7/2010, Vol. 133 Issue 9, p094702 

    The interfacial structures and solvation free energies of gold nanoparticles passivated by self-assembled monolayer (SAM) of fluorinated alkanethiols in supercritical CO2 (scCO2) have been studied by using classical molecular dynamics simulation. A fragment-based free-energy perturbation...

  • Grid inhomogeneous solvation theory: Hydration structure and thermodynamics of the miniature receptor cucurbit[7]uril. Nguyen, Crystal N.; Kurtzman Young, Tom; Gilson, Michael K. // Journal of Chemical Physics;7/28/2012, Vol. 137 Issue 4, p044101 

    The displacement of perturbed water upon binding is believed to play a critical role in the thermodynamics of biomolecular recognition, but it is nontrivial to unambiguously define and answer questions about this process. We address this issue by introducing grid inhomogeneous solvation theory...

  • Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies. Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee // Journal of Chemical Physics;9/28/2012, Vol. 137 Issue 12, p124101 

    Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy...

Share

Read the Article

Courtesy of THE LIBRARY OF VIRGINIA

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics